5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

C24H26FN7O — CID 146047510

About 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile

5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (PubChem CID 146047510) has the molecular formula C24H26FN7O and a molecular weight of 447.52 g/mol. Its IUPAC name is 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
• PubChem CID: 146047510
• Molecular Formula: C24H26FN7O
• Molecular Weight: 447.52 g/mol
• Exact Mass: 447.22
• IUPAC Name: 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile
• SMILES: COc1cc(CN[C@@H](C)c2ccc(F)cc2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1
• InChI: InChI=1S/C24H26FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-9,13-15,21,23,27,31-32H,10,12H2,1-2H3,(H,29,30)/t15-,21?,23?/m0/s1
• InChIKey: DCKBIGRVRVOBSO-KIHDROPUSA-N
• XLogP: 3.32
• TPSA: 106.92 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.52
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?

The IUPAC name of 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile (CID 146047510) is 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile.

What is the SMILES notation for 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?

The canonical SMILES for 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is COc1cc(CN[C@@H](C)c2ccc(F)cc2)ccc1C1CC(Nc2cnc(C#N)cn2)NN1.

What is the InChIKey of 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?

The InChIKey is DCKBIGRVRVOBSO-KIHDROPUSA-N. The full InChI is InChI=1S/C24H26FN7O/c1-15(17-4-6-18(25)7-5-17)27-12-16-3-8-20(22(9-16)33-2)21-10-23(32-31-21)30-24-14-28-19(11-26)13-29-24/h3-9,13-15,21,23,27,31-32H,10,12H2,1-2H3,(H,29,30)/t15-,21?,23?/m0/s1.

What are the key properties of 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile?

5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile has a molecular weight of 447.52 g/mol, XLogP of 3.32, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]-2-methoxyphenyl]pyrazolidin-3-yl]amino]pyrazine-2-carbonitrile is sourced from PubChem (CID 146047510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).